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MassBank Record: MSBNK-UFZ-UF423801

Genistein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UF423801
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4238

CH$NAME: Genistein
CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10O5
CH$EXACT_MASS: 270.0528
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS 152-95-4
CH$LINK: CHEBI 28088
CH$LINK: KEGG C06563
CH$LINK: LIPIDMAPS LMPK12050218
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444448
CH$LINK: COMPTOX DTXSID5022308

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.703 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 361.2
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0390000000-4954518a873e098a93ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.46
  95.0127 C5H3O2+ 1 95.0128 -0.61
  105.0334 C7H5O+ 1 105.0335 -0.84
  105.0699 C8H9+ 1 105.0699 -0.12
  107.0491 C7H7O+ 1 107.0491 -0.09
  109.0283 C6H5O2+ 1 109.0284 -0.91
  111.0076 C5H3O3+ 1 111.0077 -1
  117.0702 C9H9+ 1 117.0699 3.05
  119.0491 C8H7O+ 1 119.0491 -0.31
  121.0283 C7H5O2+ 1 121.0284 -0.73
  128.062 C10H8+ 1 128.0621 -0.06
  129.0697 C10H9+ 1 129.0699 -1.39
  131.049 C9H7O+ 1 131.0491 -0.99
  131.0853 C10H11+ 1 131.0855 -1.41
  133.0284 C8H5O2+ 1 133.0284 0.3
  133.0647 C9H9O+ 1 133.0648 -0.57
  135.044 C8H7O2+ 1 135.0441 -0.66
  137.0232 C7H5O3+ 1 137.0233 -0.65
  141.0699 C11H9+ 1 141.0699 0.1
  145.0284 C9H5O2+ 1 145.0284 -0.13
  145.0648 C10H9O+ 1 145.0648 -0.19
  147.044 C9H7O2+ 1 147.0441 -0.5
  147.0803 C10H11O+ 1 147.0804 -1.18
  149.0232 C8H5O3+ 1 149.0233 -0.5
  153.0181 C7H5O4+ 1 153.0182 -0.59
  155.0488 C11H7O+ 1 155.0491 -2.04
  157.0648 C11H9O+ 1 157.0648 -0.25
  159.044 C10H7O2+ 1 159.0441 -0.08
  159.0805 C11H11O+ 1 159.0804 0.54
  165.0182 C8H5O4+ 1 165.0182 -0.34
  169.0647 C12H9O+ 1 169.0648 -0.25
  173.0597 C11H9O2+ 1 173.0597 0.14
  175.0754 C11H11O2+ 1 175.0754 0.17
  178.0258 C9H6O4+ 1 178.0261 -1.36
  181.0649 C13H9O+ 1 181.0648 0.44
  183.0289 C8H7O5+ 1 183.0288 0.5
  183.0441 C12H7O2+ 1 183.0441 0.1
  185.06 C12H9O2+ 1 185.0597 1.53
  187.039 C11H7O3+ 1 187.039 0.12
  187.0753 C12H11O2+ 1 187.0754 -0.09
  191.0345 C10H7O4+ 1 191.0339 3.16
  197.0597 C13H9O2+ 1 197.0597 -0.28
  200.0466 C12H8O3+ 1 200.0468 -0.83
  201.0546 C12H9O3+ 1 201.0546 -0.01
  203.0703 C12H11O3+ 1 203.0703 0.19
  211.0388 C13H7O3+ 1 211.039 -0.6
  213.0546 C13H9O3+ 1 213.0546 -0.12
  215.0702 C13H11O3+ 1 215.0703 -0.3
  225.0546 C14H9O3+ 1 225.0546 0.1
  226.0634 C14H10O3+ 1 226.0624 4.2
  227.0702 C14H11O3+ 1 227.0703 -0.2
  228.0418 C13H8O4+ 1 228.0417 0.23
  229.0494 C13H9O4+ 1 229.0495 -0.66
  242.0575 C14H10O4+ 1 242.0574 0.54
  243.0651 C14H11O4+ 1 243.0652 -0.35
  253.0495 C15H9O4+ 1 253.0495 -0.28
  271.06 C15H11O5+ 1 271.0601 -0.49
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  91.0542 61414.8 32
  95.0127 2943.9 1
  105.0334 4309.6 2
  105.0699 2275.1 1
  107.0491 4743.4 2
  109.0283 2506.1 1
  111.0076 11495.9 6
  117.0702 3674.7 1
  119.0491 54688.8 29
  121.0283 14647.2 7
  128.062 2080 1
  129.0697 4369.7 2
  131.049 13203.3 7
  131.0853 4229.9 2
  133.0284 6811.3 3
  133.0647 5129.1 2
  135.044 4383.5 2
  137.0232 6483.4 3
  141.0699 15648.5 8
  145.0284 78904.9 42
  145.0648 9370.1 5
  147.044 9585.1 5
  147.0803 7341.9 3
  149.0232 137801.5 73
  153.0181 393215.6 211
  155.0488 2634 1
  157.0648 4864.3 2
  159.044 56191.2 30
  159.0805 10568.3 5
  165.0182 44543.8 23
  169.0647 54319.6 29
  173.0597 14844.7 7
  175.0754 9735.7 5
  178.0258 2787.7 1
  181.0649 5908.7 3
  183.0289 5953.3 3
  183.0441 6722.5 3
  185.06 5111.7 2
  187.039 17939.9 9
  187.0753 35150.1 18
  191.0345 4411.2 2
  197.0597 75140.2 40
  200.0466 9198.9 4
  201.0546 14124.2 7
  203.0703 4823.7 2
  211.0388 3898.1 2
  213.0546 4837.3 2
  215.0702 484518.8 260
  225.0546 33839.1 18
  226.0634 4788.3 2
  227.0702 11621.6 6
  228.0418 4757.2 2
  229.0494 9428.5 5
  242.0575 5901.6 3
  243.0651 401954.6 215
  253.0495 179736.8 96
  271.06 1861433.5 999
//

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